2-methyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid

C12H22N2O4 — CID 60710145

IUPAC2-methyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid
SMILESCCC(C)(NC(=O)NCC1CCCCO1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-3-12(2,10(15)16)14-11(17)13-8-9-6-4-5-7-18-9/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyQQPHVTIWIPNQCG-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.11
Rot. Bonds5

About 2-methyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid

2-methyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid (PubChem CID 60710145) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-methyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid
PubChem CID60710145
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-methyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid
SMILESCCC(C)(NC(=O)NCC1CCCCO1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-3-12(2,10(15)16)14-11(17)13-8-9-6-4-5-7-18-9/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyQQPHVTIWIPNQCG-UHFFFAOYSA-N
XLogP1.11
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 2-methyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid (CID 60710145) is 2-methyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-methyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid is CCC(C)(NC(=O)NCC1CCCCO1)C(=O)O.
What is the InChIKey of 2-methyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is QQPHVTIWIPNQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-12(2,10(15)16)14-11(17)13-8-9-6-4-5-7-18-9/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-methyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid?
2-methyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 258.32 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 60710145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).